3-amino-4-methoxybenzonitrile

• ChemBase ID: 88762
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: Nc1cc(ccc1OC)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)N)OC
• InChI: InChI=1S/C8H8N2O/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4H,10H2,1H3
• InChIKey: MAYBZGKWHOVSAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-methoxybenzonitrile
• IUPAC Traditional name: 3-amino-4-methoxybenzonitrile
• Synonyms: 5-Cyano-2-methoxyaniline; 2-Amino-4-cyanoanisole; 3-Amino-4-methoxybenzonitrile

Database IDs

• CAS Number: 60979-25-1
• MDL Number: MFCD09745274
• PubChem SID: 162075670
• PubChem CID: 22452557

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84205323
• LogD (pH = 7.4): 0.84273607
• Log P: 0.84274477
• Molar Refractivity: 42.9432 cm^3
• Polarizability: 15.815913 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.254

Safety Information

• Storage Warning: Toxic/Harmful/Keep Cold

Product Information

• Purity: 95%; 95+%